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PmPr4Ho5

Alexandria ALEX

Alex-ID: agm006027992 · Space group: C2/m (#12)

Basic Information

Formula
PmPr4Ho5
Alex-ID
agm006027992
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.62
ų
Cell a
3.5489
Å
Cell b
11.3883
Å
Cell c
8.8065
Å
α angle
90.17
°
β angle
101.62
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Ho5
Pm
1.00 · 10.0%
Pr
4.00 · 40.0%
Ho
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
0.1948
eV/atom
Corrected total energy
-44.8308
eV
Raw total energy
-44.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
14.2297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

Pr2Ho7 Pm2Ho7 Pr

Computed at

2023-10-17 22:21:50

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006027992).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006027992
data_agm006027992
_cell_length_a     3.54889
_cell_length_b     11.38835
_cell_length_c     8.80654
_cell_angle_alpha  90.16917
_cell_angle_beta   101.62465
_cell_angle_gamma  90.01989
_cell_volume       348.62229
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.65424 0.24989 0.31719 1.00000
  Pr2 Pr 0.96520 0.25178 0.93414 1.00000
  Pr3 Pr 0.34576 0.75011 0.68281 1.00000
  Pr4 Pr 0.03480 0.74822 0.06586 1.00000
  Ho1 Ho 0.17150 0.54604 0.34544 1.00000
  Ho2 Ho 0.17273 0.94993 0.34828 1.00000
  Ho3 Ho 0.82727 0.05007 0.65172 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.82850 0.45396 0.65456 1.00000
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